Sirius Identification module

This module allows identification of peaks using Böcker lab tool: Sirius (locally) & FingerId (through Web-API).

Module processes peaks using two jobs

  1. Sirius Identification job

    It is a tool for identification of possible compounds. The result of this job shows compounds' formulas.
    There is a timer for this job, it allows to limit amount of time for processing a peak. Because on some datasets it can compute for too long.

    The results of this job are later proceed to FingerId Web method.

  2. FingerId Identification job

    FingerId identification job uses results from previous method and makes several web-requests on Böcker lab server.
    You will receive a list of possible candidates per each compound.

    If there is an item with the Sirius score, but without FingerId score, that means the processing of this compound by FingerId did not return any candidates.

    There is internal timer that tracks the status of the job on a web-server. It is not configurable from user side.

Single item identification task

Selection of a peak for identification

Dialogue window

Identification results

List of DB links returned from FingerId job


Peak list identification task

Dialogue window

Method parameters

Precursor m/z
Detected m/z value of the peak. This is set by default to the peak m/z subjected to identification.
Ionization method
Type of ionization that produced the peak subjected to identification. This is used to calculate the neutral mass.
Number of candidates from Sirius method
Limit the amount of top rated results to return from Sirius Identification job.
Number of candidates from FingerId method
Limit for the number of results to be retrieved from FingerId job.
Remember! Each result from Sirius method produces this number of candidates (if identified by FingerId).
Mass tolerance
Tolerance of the neutral mass for searching the database.
Elements
Elements allowed in the formula and their minimum and maximum counts (values from 0 to 100).
Timer for Sirius Identification job
Amount of seconds provided for Sirius Identification job. If it expires - a dialogue window is shown and task is cancelled.
Amount of parallel jobs
This field allows to speed up the peak list processing using parallelism. You can set the amount of parallel threads.
Values from 1 to 20 (be careful).
Mass list
The same value of Mass List Name is used for MS1 and MS2 scans
You have to run Mass Detection module on all scans with the same mass list name in order to use them in module like this.
Note that the MS1 spectrum can contain the deconvoluted isotopic peaks.